4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile

C15H11BrN4O — CID 114434044

IUPAC4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile
SMILESC#CCn1ncc(NCc2ccc(C#N)cc2)c(Br)c1=O
InChIInChI=1S/C15H11BrN4O/c1-2-7-20-15(21)14(16)13(10-19-20)18-9-12-5-3-11(8-17)4-6-12/h1,3-6,10,18H,7,9H2
InChIKeyFOHZUVLWMYWXPY-UHFFFAOYSA-N
MW343.18 g/mol
LogP2.12
Rot. Bonds4

About 4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile

4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile (PubChem CID 114434044) has the molecular formula C15H11BrN4O and a molecular weight of 343.18 g/mol. Its IUPAC name is 4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile
PubChem CID114434044
Molecular FormulaC15H11BrN4O
Molecular Weight343.18 g/mol
Exact Mass342.01
IUPAC Name4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile
SMILESC#CCn1ncc(NCc2ccc(C#N)cc2)c(Br)c1=O
InChIInChI=1S/C15H11BrN4O/c1-2-7-20-15(21)14(16)13(10-19-20)18-9-12-5-3-11(8-17)4-6-12/h1,3-6,10,18H,7,9H2
InChIKeyFOHZUVLWMYWXPY-UHFFFAOYSA-N
XLogP2.12
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440356
4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434402
4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434376
4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile
CID 114434042
4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114433987
4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one
CID 114441934
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193
4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114435048
4-bromo-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434588
4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114436054
4,5-dibromo-2-prop-2-ynylpyridazin-3-one
CID 104840224

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile (CID 114434044) is 4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile is C#CCn1ncc(NCc2ccc(C#N)cc2)c(Br)c1=O.
What is the InChIKey of 4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile?
The InChIKey is FOHZUVLWMYWXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O/c1-2-7-20-15(21)14(16)13(10-19-20)18-9-12-5-3-11(8-17)4-6-12/h1,3-6,10,18H,7,9H2.
What are the key properties of 4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile?
4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile has a molecular weight of 343.18 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 114434044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).